MTBLS403: Characterization of white tea metabolome: comparison against green and black tea by a nontargeted metabolomics approach.

Abstract

White tea is considered the least processed form of tea and is reported to have a series of potent bioactivities, such as antioxidant, anti-inflammatory, anti-mutagenic, and anti-cancer activities. However, the chemical composition of white tea and the dynamic changes of the metabolites during the manufacturing process are far from clear. In this study, we applied a nontargeted metabolomics approach based on ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry to comprehensively profile the characteristic metabolites of white tea. There were significant differences in the content of amino acids, catechins, dimeric catechins, flavonol and flavone glycosides, and aroma precursors in white tea compared with green and black teas that were manufactured from the same fresh tea leaves. Furthermore, the dynamic changes of the metabolites in the tea samples with various withering durations of 0, 4, 8, 12, 16, 20, 24, 28, and 36 h were also profiled. To the best of our knowledge, this study offers the most comprehensive characterization of the metabolites and their changes in white tea.

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 Authors: Weidong Dai, Zhi Lin

  Release date: 23-Mar-2017

 Status: Public

Organism(s)

Camellia sinensis

  Study Design

NDDF:white tea

withering

dynamic change

CHMO:ultra-performance liquid chromatography-mass spectrometry

untargeted metabolites

  Experimental Factors

tea type

Maufacturing process

Withering duration

Protocol Description
Sample collection Clonal tea leaves of the “Fuding Dabaicha” variety (1 bud with 3 leaves) were collected, and divided into 3 portions for the manufacturing of white, green, and black teas. The manufacturing process was as described below. For the sampling, one part of the tea sample was collected. The sampling was repeated 6 times for the manufactured teas (green, white, and black teas) and was repeated 3 times for the tea samples with various withering times (0, 4, 8, 12, 16, 20, 24, and 28 hr).

White tea:
40 kg fresh tea leaves were withered at 30 ºC and a relative humidity of 47% for 36 hr, and then dried at 120 ºC for 20 min and 80 ºC for 20-30 min to a moisture content of approximately 5%.

Green tea:
The manufacturing process of green tea was modified from a previous work. Briefly, after withering for 2 hr, the tea leaves were fixed using a rotary continuous fixation machine to terminate the activities of the endogenous enzymes. Then, the leaves were rolled for 1 hr before they were dried at 120 °C for 20 min and then at 80 °C for 20−30 min to a moisture content of approximately 5%.

Black tea:
The manufacturing process of black tea was modified from another previous work. After 12 hr of withering at 30 ºC and a relative humidity of 47%, a roller was used to roll the tea leaves for 80 min. Then, the tea leaves were fermented at 30 °C with a relative humidity of 90% in an environment-controlled cabinet with a fermentation duration of 4 hr, and then immediately dried to a moisture content of approximately 5% to terminate the fermentation using a hot air dryer at 120 °C for 20 min and then at 80 °C for 20−30 min.
Extraction 50 ml of hot deionized water (100 °C) was added to 0.3 g ground tea powder (< 0.15 mm) and held at 100 °C for 5 min to extract the tea metabolome. Then, 1.6 ml of the solution was centrifuged at 10,000 x g (Centrifuge 5810R, Eppendorf) for 10 min. The supernatants were filtered through a 0.22 μm membrane and were then analyzed by LC–MS. 3 internal standards of sulfacetamide, sulfafurazole, and flumequine (0.2 μg/ml) were spiked into the tea samples to evaluate the stability during the LC–MS process. In addition, quality control (QC) samples were prepared by mixing equal amount of each tea sample and were also used to evaluate the metabolomics process.
Chromatography An ultrahigh performance liquid chromatography system (UHPLC Infinity 1290, Agilent Tech., Santa Clara, CA) coupled to a quadrupole-time of flight mass spectrometer (Q-TOF 6540, Agilent Tech., Santa Clara, CA) was used for the initial LC-MS data acquisition. The chromatographic separation of the tea metabolome was conducted on a Zorbax Eclipse Plus C18 column (100 × 2.1 mm, 1.8 μm, Agilent Tech., Littlefalls, DE). The column was maintained at a constant temperature of 40 °C. Binary mobile phases were used for elution at a flow rate of 0.4 ml/min, where solvent A was an aqueous solution containing 0.1% (v/v) formic acid and solvent B was pure methanol. The linear gradient elution profile was as follows: 0 min, 10% B; 4 min, 15% B; 7 min, 25% B; 9 min, 32% B; 16 min, 40% B; 22 min, 55% B; 28 min, 95% B; and 30 min, 95% B. The total analysis time for 1 sample injection was 30 min. 4 min were allowed for column equilibration between 2 consecutive injections. The injection volume was 3 μl.
Mass spectrometry The effluent from the column was detected using a Q-TOF mass spectrometer with a dual jet stream ESI ionization source and operated in the positive mode. The major MS parameters were the same as previously reported. A mass scan range of 100–1100 m/z was applied for the full scan analysis. The Q-TOF/MS was calibrated daily following the manufacturer's procedure, and the reference ions with an m/z of 121.0509 (purine) and 922.0098 (hexakis phosphazine) were continuously infused via the reference sprayer during data acquisition for online calibration to ensure the MS accuracy.
Data transformation The raw data files acquired by LC-MS analysis were first processed by the DA Reprocessor software (Agilent Tech., Santa Clara, CA) to extract the metabolite feature ions, and then, the data were imported into the Mass Profiler Professional software (Version 13.0, Agilent Tech., Santa Clara, CA) for peak alignment. Ions with a relative standard deviation (RSD) less than 30% in the QC sample analyses were used for further univariate and multivariate statistics.
Metabolite identification The metabolites were identified according to authentic standards, accurate mass, MS2 spectra, metabolomics databases (Metlin and Human Metabolome Database), and previous work.
Source Name Organism Variant Organism part Protocol REF Sample Name Maufacturing process Withering duration Unit
white tea-0 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-0 h-1 withering 0 hour
white tea-0 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-0 h-2 withering 0 hour
white tea-0 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-0 h-3 withering 0 hour
white tea-4 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-4 h-1 withering 4 hour
white tea-4 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-4 h-2 withering 4 hour
white tea-4 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-4 h-3 withering 4 hour
white tea-8 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-8 h-1 withering 8 hour
white tea-8 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-8 h-2 withering 8 hour
white tea-8 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-8 h-3 withering 8 hour
white tea-12 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-12 h-1 withering 12 hour
white tea-12 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-12 h-2 withering 12 hour
white tea-12 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-12 h-3 withering 12 hour
white tea-16 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-16 h-1 withering 16 hour
white tea-16 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-16 h-2 withering 16 hour
white tea-16 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-16 h-3 withering 16 hour
white tea-20 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-20 h-1 withering 20 hour
white tea-20 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-20 h-2 withering 20 hour
white tea-20 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-20 h-3 withering 20 hour
white tea-24 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-24 h-1 withering 24 hour
white tea-24 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-24 h-2 withering 24 hour
white tea-24 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-24 h-3 withering 24 hour
white tea-28 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-28 h-1 withering 28 hour
white tea-28 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-28 h-2 withering 28 hour
white tea-28 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-28 h-3 withering 28 hour
white tea-36 h-1 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-1 withering 36 hour
white tea-36 h-2 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-2 withering 36 hour
white tea-36 h-3 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-3 withering 36 hour
white tea-36 h-4 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-4 withering 36 hour
white tea-36 h-5 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-5 withering 36 hour
white tea-36 h-6 Camellia sinensis Fuding Dabaicha leaf Sample collection white tea-36 h-6 withering 36 hour
green tea-1 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-1 green tea hour
green tea-2 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-2 green tea hour
green tea-3 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-3 green tea hour
green tea-4 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-4 green tea hour
green tea-5 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-5 green tea hour
green tea-6 Camellia sinensis Fuding Dabaicha leaf Sample collection green tea-6 green tea hour
black tea-1 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-1 black tea hour
black tea-2 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-2 black tea hour
black tea-3 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-3 black tea hour
black tea-4 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-4 black tea hour
black tea-5 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-5 black tea hour
black tea-6 Camellia sinensis Fuding Dabaicha leaf Sample collection black tea-6 black tea hour
QC1 Camellia sinensis Fuding Dabaicha leaf Sample collection QC1 QC hour
QC2 Camellia sinensis Fuding Dabaicha leaf Sample collection QC2 QC hour
QC3 Camellia sinensis Fuding Dabaicha leaf Sample collection QC3 QC hour
QC4 Camellia sinensis Fuding Dabaicha leaf Sample collection QC4 QC hour
QC5 Camellia sinensis Fuding Dabaicha leaf Sample collection QC5 QC hour
QC6 Camellia sinensis Fuding Dabaicha leaf Sample collection QC6 QC hour
QC7 Camellia sinensis Fuding Dabaicha leaf Sample collection QC7 QC hour

Assay 

Assay file name: a_white_tea_metabolome_metabolite_profiling_mass_spectrometry.txt
Measurement: metabolite profiling
Technology: mass spectrometry
Platform: 6540 Q-TOF LC/MS (Agilent)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
white tea-0 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF electron ionization quadrupole time-of-flight white tea-0 h-1 151130009.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-0 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-0 h-2 151130025.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-0 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-0 h-3 151130042.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-4 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-4 h-1 151130010.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-4 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-4 h-2 151130027.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-4 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-4 h-3 151130043.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-8 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-8 h-1 151130011.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-8 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-8 h-2 151130028.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-8 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-8 h-3 151130045.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-12 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-12 h-1 151130013.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-12 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-12 h-2 151130030.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-12 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-12 h-3 151130047.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-16 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-16 h-1 151130014.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-16 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-16 h-2 151130031.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-16 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-16 h-3 151130048.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-20 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-20 h-1 151130015.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-20 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-20 h-2 151130032.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-20 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-20 h-3 151130049.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-24 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-24 h-1 151130016.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-24 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-24 h-2 151130033.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-24 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-24 h-3 151130050.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-28 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-28 h-1 151130018.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-28 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-28 h-2 151130034.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-28 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-28 h-3 151130051.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-1 151130019.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-2 151130020.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-3 151130036.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-4 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-4 151130037.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-5 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-5 151130052.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
white tea-36 h-6 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight white tea-36 h-6 151130054.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-1 151130021.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-2 151130022.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-3 151130038.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-4 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-4 151130039.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-5 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-5 151130055.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
green tea-6 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight green tea-6 151130056.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-1 151130023.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-2 151130024.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-3 151130040.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-4 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-4 151130041.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-5 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-5 151130057.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
black tea-6 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight black tea-6 151130058.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC1 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC1 151130008.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC2 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC2 151130017.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC3 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC3 151130026.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC4 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC4 151130035.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC5 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC5 151130044.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC6 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC6 151130053.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC7 Extraction hot water Chromatography Agilent 1290 Infinity UHPLC ZORBAX Eclipse Plus C18 (1.8 µm, 2.1 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive 100–1100 Agilent 6540 Q-TOF MS:electrospray ionization quadrupole time-of-flight QC7 151130059.cef Data transformation none Metabolite identification m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
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List of study files   Subset

File
audit
i_Investigation.txt
m_white_tea_metabolome_metabolite_profiling_mass_spectrometry_v2_maf.tsv
151130015.cef
s_white tea metabolome.txt
151130054.cef
151130043.cef
151130027.cef
151130011.cef
151130026.cef
a_white_tea_metabolome_metabolite_profiling_mass_spectrometry.txt
151130055.cef
151130023.cef
151130017.cef
151130037.cef
151130031.cef
151130019.cef
151130038.cef
151130020.cef
151130024.cef
151130041.cef
151130053.cef
151130021.cef
151130033.cef
151130008.cef
151130018.cef
151130045.cef
151130050.cef
151130059.cef
151130030.cef
151130036.cef
151130048.cef
151130034.cef
151130039.cef
151130044.cef
151130040.cef
151130010.cef
151130013.cef
151130056.cef
151130032.cef
151130042.cef
151130058.cef
151130057.cef
151130052.cef
151130022.cef
151130009.cef
151130049.cef
151130014.cef
151130051.cef
151130035.cef
151130028.cef
151130025.cef
metexplore_mapping.json
151130047.cef
151130016.cef

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Validations marked with (*) have been allowed by the MetaboLights Curators.
Click here for the detailed description of Validations.
Condition Status Description Requirement Group Message
PASSES Study Title MANDATORY STUDY OK
PASSES Study Description MANDATORY STUDY OK
PASSES Study text successfully parsed OPTIONAL STUDY OK
PASSES Study Contact(s) have listed email MANDATORY CONTACT OK
PASSES Sample(s) MANDATORY SAMPLES OK
PASSES Sample Name consistency check MANDATORY ASSAYS OK
PASSES Publication(s) associated with this Study MANDATORY PUBLICATION OK
PASSES Minimal Experimental protocol MANDATORY PROTOCOLS OK
PASSES Comprehensive Experimental protocol OPTIONAL PROTOCOLS OK
PASSES Extraction protocol description MANDATORY PROTOCOLS OK
PASSES Data transformation protocol description MANDATORY PROTOCOLS OK
PASSES Metabolite Identification protocol description MANDATORY PROTOCOLS OK
PASSES Mass spectrometry protocol description MANDATORY PROTOCOLS OK
PASSES Chromatography protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS OK
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
PASSES Study Factors MANDATORY FACTORS OK
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Pathways - Assay 



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)